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2D Structure
Also known as: 38861-78-8, 4-isobutylacetophenone, 1-(4-isobutylphenyl)ethanone, P-iso-butylacetophenone, 1-[4-(2-methylpropyl)phenyl]ethanone, P-isobutylacetophenone
Molecular Formula
C12H16O
Molecular Weight
176.25  g/mol
InChI Key
KEAGRYYGYWZVPC-UHFFFAOYSA-N
FDA UNII
AML715RD20

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[4-(2-methylpropyl)phenyl]ethanone
2.1.2 InChI
InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
2.1.3 InChI Key
KEAGRYYGYWZVPC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(=O)C
2.2 Other Identifiers
2.2.1 UNII
AML715RD20
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4-isobutylacetophenone

2.3.2 Depositor-Supplied Synonyms

1. 38861-78-8

2. 4-isobutylacetophenone

3. 1-(4-isobutylphenyl)ethanone

4. P-iso-butylacetophenone

5. 1-[4-(2-methylpropyl)phenyl]ethanone

6. P-isobutylacetophenone

7. Ethanone, 1-[4-(2-methylpropyl)phenyl]-

8. 1-[4-(2-methylpropyl)phenyl]ethan-1-one

9. 4'-(2-methylpropyl)acetophenone

10. Acetophenone, 4-isobutyl-

11. Mfcd00027393

12. Ibuprofen Related Compound C

13. Ethanone, 1-(4-(2-methylpropyl)phenyl)-

14. Aml715rd20

15. Nsc-173015

16. 1-(4-isobutylphenyl)ethan-1-one

17. 1-(4-(2-methylpropyl)phenyl)ethan-1-one

18. 1-(4-(2-methylpropyl)phenyl)ethanone

19. 1-acetyl-4-isobutylbenzene

20. Unii-aml715rd20

21. Einecs 254-159-8

22. Ibuprofen Impurity E

23. Nsc 173015

24. 4-iso-butylacetophenone

25. P-acetylisobutylbenzene

26. Schembl585471

27. Dtxsid6068147

28. 1-(4-isobutyl-phenyl)-ethanone

29. 1-(4-isobutylphenyl)ethanone #

30. 4\'-(2-methylpropyl)acetophenone

31. Str06927

32. Zinc1697860

33. Nsc173015

34. Stl194156

35. P-isobutylphenyl Methyl Ketone

36. Akos000120632

37. 4-(2-methylpropyl)acetophenone

38. Ps-4197

39. Ibuprofen Impurity E [ep Impurity]

40. Db-018599

41. I0417

42. En300-20906

43. Ibuprofen Related Compound C [usp-rs]

44. W-109224

45. Q27274010

46. F0001-1102

47. Z104484764

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 176.25 g/mol
Molecular Formula C12H16O
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area17.1
Heavy Atom Count13
Formal Charge0
Complexity164
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1